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Change Log
==========

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v4.3.0 (2021/05/25)
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- Introduced new data layout. Parallelization over bands allows to distribute data in a more flexible way in `wstat`. This feature also helps reduce memory per image. Band parallelization is enabled by specifying -nb xxx from the command line.
- Introduced checkpointing in `wstat`. With the new keyword `n_steps_write_restart` one can control how often the code produces restarts (default value is `1`). 
- Improved I/O in `wfreq`. The number of I/O operations is reduced in `solve_wfreq`, and in the gamma case of `solve_gfreq`.
- Updated library dependency to Json-Fortran 8.2.1, resolving compilation issues with PGI 19.10.
- Updated the initialization of Forpy, such that in case of a module import error, the code has a better chance to print a clear error message.
- Updated build. Now the code builds with the NVIDIA/PGI Fortran compiler. 
- Bug fix. Fixed an undefined variable in `Tools/set_npwq.f90`. Added `IMPLICIT NONE to all program units to let the compiler catch such errors in the future.
- Bug fix. Avoid overflow in `Wstat/wstat_memory_report.f90` in large-scale runs.
- Bug fix. Reset permissions to all source files in Westpp. All files appeared to be executable before.
- Bug fix. Reset `make.depend` files, added support to `make -j`.
- Updated CI/CD. Use updated Docker images.
- Updated CI/CD. Check numerical results and fail the CI if results don't match (see `check.py`). DFT checks error in total energy, WSTAT checks maximum error in PDEP eigenvalues, WFREQ checks maximum error in QP energies.
- Updated CI/CD. Added tests of images and OpenMP threads to nightly tests.
- Updated documentation. Fixed doc build with sphinx 3.5.0+. 
- Updated documentation. Update build instructions for ALCF/Theta, NERSC/Cori, UChicago/RCC/Midway3, macOS. 
- Updated documentation. Added more tutorials.
- Updated documentation. Updated manual.
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v4.2.1 (2020/10/19)
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- Added support for python 3.8 (--embed)
- Updated scripts for RCC-Midway and MacOSX
- Solved bugs in reporting conf layer in Makefile
- Updated documentation

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v4.2.0 (2020/07/03)
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- Introduced automatic installation of missing python packages
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- Introduced the conf layer in the Makefile to ease installation 
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- Updated manual

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v4.1.0 (2019/10/18)
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- Improved usability of client/server mode with `server_control`
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- Reduced execution time of wfreq (W) for solids
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- Added build instructions for RCC-Midway and MacOSX
- Updated build instructions for ALCF-Theta
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- Updated manual
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v4.0.0 (2019/09/30)
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- Added client/server mode
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- Added coupling to Qbox code (http://qboxcode.org)
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- Added python3 interface
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- Simplified the input format (now accepting both JSON and YAML formats)
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- Expanded documentation
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v3.1.1 (2018/09/19)
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-------------------

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- Python suite for pre- and post process WEST calculations

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v3.1.0 (2018/06/30)
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- Introduction of k-points sampling
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- Porting to Intel KNL
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- Migration of all developments to a private GitLab server, and master branch mirrored to GitHub
- Test suite and continuous integration in place to automatically test the integrity of the code at every addition
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- Expansion of documentation, and streamlining of its generation using markup language (Sphinx)


v3.0.0 (2017/07/16)
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- Restructuring of I/O in JSON (JavaScript Object Notation) format, thus enabling seamless integration with pre-/postprocessing tools and compatibility with Jupyter electronic notebooks

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v2.0.0 (2016/10/19)
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- Implementation of spin-orbit coupling
- Implementation of novel hybrid functionals derived from GW self-energy

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v1.1.0 (2016/05/20)
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- Addition of postprocessing routines, forming the seed for WESTpy

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v1.0.3 (2016/01/08)
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- Efficiency improvements and bug fixes to the contour deformation technique

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v1.0.2 (2015/09/23)
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- Efficiency improvements and bug fixes to the PDEP algorithm

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v1.0.1 (2015/06/20)
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- Initial beta release of WEST: GW without empty states